3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole

C15H19FN2OS — CID 64778975

IUPAC3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CS(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN2OS/c1-3-14(4-2)18-10-9-13(17-18)11-20(19)15-7-5-12(16)6-8-15/h5-10,14H,3-4,11H2,1-2H3
InChIKeyICIWOLKSAJUHDA-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.69
Rot. Bonds6

About 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole

3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole (PubChem CID 64778975) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole
PubChem CID64778975
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CS(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C15H19FN2OS/c1-3-14(4-2)18-10-9-13(17-18)11-20(19)15-7-5-12(16)6-8-15/h5-10,14H,3-4,11H2,1-2H3
InChIKeyICIWOLKSAJUHDA-UHFFFAOYSA-N
XLogP3.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole?
The IUPAC name of 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole (CID 64778975) is 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(CS(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole?
The InChIKey is ICIWOLKSAJUHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-3-14(4-2)18-10-9-13(17-18)11-20(19)15-7-5-12(16)6-8-15/h5-10,14H,3-4,11H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole?
3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole has a molecular weight of 294.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfinylmethyl]-1-pentan-3-ylpyrazole is sourced from PubChem (CID 64778975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).